Molecule

ID:37072

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClN₃O
Molecular Mass
321.76038
Exact Mass
321.0668897
Charge
0
InChI
InChI=1S/C18H12ClN3O/c1-11-6-5-9-13-10-14(16(19)20-15(11)13)17-21-18(23-22-17)12-7-3-2-4-8-12/h2-10H,1H3
InChIKey
YIBLLXKWKFVACE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2c(cc1c1noc(n1)c1ccccc1)cccc2C
Isomeric Smiles
c1cc(c2c(c1)cc(c(n2)Cl)c1noc(n1)c1ccccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.711929
LogD (pH = 7.4)
5.7119293
Log P
5.7119293
Molar Refractivity
112.0154
Polarizability
36.349754
Polar Surface Area
51.81
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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